The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion
- Resource Type
- Authors
- Dane Morgan; Wei Xie; Glen R. Jenness; Amy Kaczmarowski; Tam Mayeshiba; Thomas Angsten; Zhewen Song; Henry Wu
- Source
- Computational Materials Science. 126:90-102
- Subject
- Condensed Matter - Materials Science
General Computer Science
Computer science
InformationSystems_INFORMATIONSYSTEMSAPPLICATIONS
Materials Science (cond-mat.mtrl-sci)
FOS: Physical sciences
General Physics and Astronomy
02 engineering and technology
General Chemistry
Python (programming language)
010402 general chemistry
021001 nanoscience & nanotechnology
computer.software_genre
01 natural sciences
0104 chemical sciences
Mast (sailing)
Computational Mathematics
Research knowledge
Workflow
Mechanics of Materials
Operating system
General Materials Science
0210 nano-technology
computer
computer.programming_language
- Language
- ISSN
- 0927-0256
The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best practices for such workflows, and allows for the generation and management of easily modified and reproducible workflows, where data is stored along with workflow information for data provenance tracking. MAST is open-source and available for download (see PDF for links).
26 pages